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Compound Detail

CHEMBL71685

DALTROBAN
🧪 Phase II
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🧪 Phase II
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71685
Name DALTROBAN
Phase Phase II
Structure Type MOL
InChI Key IULOBWFWYDMECP-UHFFFAOYSA-N

Known Names

BM 13.505 BM-13505 BM13505 Daltroban SK&F 96148 SKF-96148 SKF96148
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names

Molecular Properties

353.8
MW (Da)
2.49
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -troban
USAN Year 1989

Extended Properties

Molecular Formula C16H16ClNO4S
MW 353.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 7.43
Ki 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL3156
 IC50 7.43 7.43 37.1 1
Unchecked
CHEMBL612545
 IC50 7.21 7.21 62.0 1
Thromboxane A2 receptor
CHEMBL2069
 Ki 7.2 7.2 63.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 6.92 6.92 120.0 1
Thromboxane A2 receptor
CHEMBL2069
 IC50 6.82 6.58 150.0 2
Homo sapiens
CHEMBL372
 IC50 6.43 6.2733 370.0 3
Cavia porcellus
CHEMBL369
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 37.1 nM 7.43 In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contra... 10091692
Unchecked IC50 = 62.0 nM 7.21 Inhibition of specific binding of [3H]U-46619 to TXA2/PGH2 receptor in guinea pi... 1535377
Thromboxane A2 receptor Ki = 63.0 nM 7.2 Compound was tested for its binding affinity at Thromboxane A2/ Prostaglandin H2... 1388208
Oryctolagus cuniculus IC50 = 120.0 nM 6.92 Concentration required to reduced U-46619-induced contraction of the rabbit aort... 1535377
Thromboxane A2 receptor IC50 = 150.0 nM 6.82 In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 295... 7932586
Homo sapiens IC50 = 370.0 nM 6.43 In vitro inhibitory activity for the aggregation of human platelets induced by U... 10091692
Thromboxane A2 receptor IC50 = 460.0 nM 6.34 In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets... 10091692
Cavia porcellus IC50 = 500.0 nM 6.3 In vitro inhibitory activity for the aggregation of guinea pig platelets induced... 10091692
Homo sapiens IC50 = 630.0 nM 6.2 Ability to inhibit platelet aggregation of human platelet-rich plasma (PRP) indu... 2391688
Homo sapiens IC50 = 640.0 nM 6.19 Concentration required to reduced U-46619-induced aggregation of human platelet ... 1535377

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 6
10091692 10.1016/s0960-894x(99)00014-1 Cavia porcellus 4
- 10.6019/CHEMBL5303304 Fibroblast 3
10091692 10.1016/s0960-894x(99)00014-1 Thromboxane A2 receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
1535377 10.1021/jm00090a009 Cavia porcellus 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5303304 U2OS 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
1388208 10.1021/jm00096a017 Cavia porcellus 1
1388208 10.1021/jm00096a017 Thromboxane A2 receptor 1
2391688 10.1021/jm00171a021 Homo sapiens 1
1535377 10.1021/jm00090a009 Rattus norvegicus 1
1535377 10.1021/jm00090a009 Homo sapiens 1
1535377 10.1021/jm00090a009 Oryctolagus cuniculus 1
1535377 10.1021/jm00090a009 Unchecked 1
7932586 10.1021/jm00047a016 Thromboxane A2 receptor 1
7932586 10.1021/jm00047a016 Thromboxane-A synthase 1

Data from ChEMBL 36 via Core Engine